1-quinolin-4-ylbutan-2-one

C13H13NO — CID 15695851

IUPAC1-quinolin-4-ylbutan-2-one
SMILESCCC(=O)Cc1ccnc2ccccc12
InChIInChI=1S/C13H13NO/c1-2-11(15)9-10-7-8-14-13-6-4-3-5-12(10)13/h3-8H,2,9H2,1H3
InChIKeyOMMNUDXOMBYMAM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.76
Rot. Bonds3

About 1-quinolin-4-ylbutan-2-one

1-quinolin-4-ylbutan-2-one (PubChem CID 15695851) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-quinolin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-quinolin-4-ylbutan-2-one
PubChem CID15695851
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-quinolin-4-ylbutan-2-one
SMILESCCC(=O)Cc1ccnc2ccccc12
InChIInChI=1S/C13H13NO/c1-2-11(15)9-10-7-8-14-13-6-4-3-5-12(10)13/h3-8H,2,9H2,1H3
InChIKeyOMMNUDXOMBYMAM-UHFFFAOYSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-dioxolan-2-yl)-3-quinolin-4-ylpropan-2-one
CID 103543731
3-hydroxy-4,4-dimethyl-1-quinolin-4-ylpentan-2-one
CID 103456262
1-cyclohexyl-3-quinolin-4-ylpropan-2-one
CID 114979761
1-(cyclopropylamino)-3-quinolin-4-ylpropan-2-one
CID 116555099
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
3-ethoxy-3-ethyl-1-quinolin-4-ylpentan-2-one
CID 116747331
1-(3-aminophenyl)-3-quinolin-4-ylpropan-2-one
CID 116577142
1-piperazin-1-yl-3-quinolin-4-ylpropan-2-one
CID 116559522
quinolin-4-yl propanoate
CID 174834385
1-(3-ethylpiperidin-4-yl)-3-quinolin-4-ylpropan-2-one
CID 178187525
3-quinolin-4-ylpropan-1-ol
CID 21218471
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-ylbutan-2-one?
The IUPAC name of 1-quinolin-4-ylbutan-2-one (CID 15695851) is 1-quinolin-4-ylbutan-2-one.
What is the SMILES notation for 1-quinolin-4-ylbutan-2-one?
The canonical SMILES for 1-quinolin-4-ylbutan-2-one is CCC(=O)Cc1ccnc2ccccc12.
What is the InChIKey of 1-quinolin-4-ylbutan-2-one?
The InChIKey is OMMNUDXOMBYMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-11(15)9-10-7-8-14-13-6-4-3-5-12(10)13/h3-8H,2,9H2,1H3.
What are the key properties of 1-quinolin-4-ylbutan-2-one?
1-quinolin-4-ylbutan-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-4-ylbutan-2-one is sourced from PubChem (CID 15695851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).